3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile

C13H16N2O2 — CID 171258326

IUPAC3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc([C@H](N)CC2CC2)c1O
InChIInChI=1S/C13H16N2O2/c1-17-12-6-9(7-14)4-10(13(12)16)11(15)5-8-2-3-8/h4,6,8,11,16H,2-3,5,15H2,1H3/t11-/m1/s1
InChIKeyFEELUJQTRMNJHA-LLVKDONJSA-N
MW232.28 g/mol
LogP2.07
Rot. Bonds4

About 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile

3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile (PubChem CID 171258326) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
PubChem CID171258326
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc([C@H](N)CC2CC2)c1O
InChIInChI=1S/C13H16N2O2/c1-17-12-6-9(7-14)4-10(13(12)16)11(15)5-8-2-3-8/h4,6,8,11,16H,2-3,5,15H2,1H3/t11-/m1/s1
InChIKeyFEELUJQTRMNJHA-LLVKDONJSA-N
XLogP2.07
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-[(1S)-1-aminopropyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254947
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-(1-aminoethyl)-4-hydroxy-5-methoxybenzonitrile
CID 117282953
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117406906
2-[(1S)-1-amino-2-cyclopropylethyl]-6-methoxyphenol;hydrochloride
CID 171231890
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
4-[(1R)-1-amino-2-cyclopropylethyl]-3-methoxyphenol;hydrochloride
CID 171200749
4-[(1S)-1-amino-2-cyclopropylethyl]-2-chloro-6-methoxyphenol
CID 171234989
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile?
The IUPAC name of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile (CID 171258326) is 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile is COc1cc(C#N)cc([C@H](N)CC2CC2)c1O.
What is the InChIKey of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile?
The InChIKey is FEELUJQTRMNJHA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-17-12-6-9(7-14)4-10(13(12)16)11(15)5-8-2-3-8/h4,6,8,11,16H,2-3,5,15H2,1H3/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile?
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile has a molecular weight of 232.28 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile is sourced from PubChem (CID 171258326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).